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Information card for entry 2236874
Preview
Coordinates | 2236874.cif |
---|---|
Structure factors | 2236874.hkl |
Original IUCr paper | HTML |
External links | ChemSpider |
Chemical name | 1-(1-Benzyl-1<i>H</i>-benzimidazol-2-yl)ethanone |
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Formula | C16 H14 N2 O |
Calculated formula | C16 H14 N2 O |
SMILES | n1(c2c(nc1C(=O)C)cccc2)Cc1ccccc1 |
Title of publication | 1-(1-Benzyl-1<i>H</i>-benzimidazol-2-yl)ethanone |
Authors of publication | Zhang, Chuan-Jing; Xu, Xiu-Zhen; Yang, Ning; Zhao, Ren-Ying; Ge, Yan-Qing |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2012 |
Journal volume | 68 |
Journal issue | 12 |
Pages of publication | o3340 |
a | 6.1307 ± 0.001 Å |
b | 6.5226 ± 0.0012 Å |
c | 34.739 ± 0.006 Å |
α | 90.021 ± 0.003° |
β | 92.749 ± 0.003° |
γ | 110.674 ± 0.003° |
Cell volume | 1298 ± 0.4 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0779 |
Residual factor for significantly intense reflections | 0.068 |
Weighted residual factors for significantly intense reflections | 0.1818 |
Weighted residual factors for all reflections included in the refinement | 0.1891 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2236874.cif 2236874.hkl |
181290 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/68. |
2236874.cif 2236874.hkl |
176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2236874.cif 2236874.hkl |
120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236874.cif 2236874.hkl |
88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2236874.cif 2236874.hkl |
74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236874.cif 2236874.hkl |
71135 | 2013-01-18 | cif/ Adding structures of 2236874 via cif-deposit CGI script. |
2236874.cif |
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Users of the data should acknowledge the original authors of the
structural data.